At present you have two options: Increase the Bi sphere, but at the same time REDUCE the Se sphere, so that there is no overlap.
Reduce the core-valence separation from -6 to -7 or so (check, which state produces the core leakage). Don't ignore a leakage of 0.023 electrons/atom. PS: In the next release there will be an option to overlap core densities which reach outside the sphere and then core leakage is not a problem anymore (but the required dstart step will cost some computer time). Am 15.03.2010 20:07, schrieb Zhiyong Zhang: > Dear All, > > I am running a calculation for Bi2Se3 and got the overlapping sphere error. > By default, the StructGen set all the RMT to 2.09, for both Bi and Se. The > RMT of Bi resulted in leaking core electrons of ca. 0.023 and I got a warning > message. I then increased the RMT for Bi to 2.3 to get rid of the leaking > core electrons. > > When I run the lapw0 I got the following error, since the sum of the RMT is > greater then the nearest neigbors. > > How should I fix this problem? Do I need to try and test differetn values for > the RMT for the individual atoms until I satisfy the requirements? Are there > a utility program in wien-2k that allows automatic adjustment of the RMT > parameters? > > Thanks a lot! > Zhiyong > > > 'NN' - overlapping spheres > 'NN' - RMT( 9)=2.09000 AND RMT(15)=2.30000 > 'NN' - SUMS TO 4.39000 GT NNN-DIST= 4.34299 > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materialchemie, TU Wien Getreidemarkt 9 A-1060 Vienna Austria
